1-[(1-benzyl-3-tert-butylpyrazole-5-carbonyl)amino]-3-(2,6-dimethylphenyl)urea

C24H29N5O2 — CID 2744567

IUPAC1-[(1-benzyl-3-tert-butylpyrazole-5-carbonyl)amino]-3-(2,6-dimethylphenyl)urea
SMILESCc1cccc(C)c1NC(=O)NNC(=O)c1cc(C(C)(C)C)nn1Cc1ccccc1
InChIInChI=1S/C24H29N5O2/c1-16-10-9-11-17(2)21(16)25-23(31)27-26-22(30)19-14-20(24(3,4)5)28-29(19)15-18-12-7-6-8-13-18/h6-14H,15H2,1-5H3,(H,26,30)(H2,25,27,31)
InChIKeyYMJCBKCFMQUAIU-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.31
Rot. Bonds4

About 1-[(1-benzyl-3-tert-butylpyrazole-5-carbonyl)amino]-3-(2,6-dimethylphenyl)urea

1-[(1-benzyl-3-tert-butylpyrazole-5-carbonyl)amino]-3-(2,6-dimethylphenyl)urea (PubChem CID 2744567) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 1-[(1-benzyl-3-tert-butylpyrazole-5-carbonyl)amino]-3-(2,6-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[(1-benzyl-3-tert-butylpyrazole-5-carbonyl)amino]-3-(2,6-dimethylphenyl)urea
PubChem CID2744567
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name1-[(1-benzyl-3-tert-butylpyrazole-5-carbonyl)amino]-3-(2,6-dimethylphenyl)urea
SMILESCc1cccc(C)c1NC(=O)NNC(=O)c1cc(C(C)(C)C)nn1Cc1ccccc1
InChIInChI=1S/C24H29N5O2/c1-16-10-9-11-17(2)21(16)25-23(31)27-26-22(30)19-14-20(24(3,4)5)28-29(19)15-18-12-7-6-8-13-18/h6-14H,15H2,1-5H3,(H,26,30)(H2,25,27,31)
InChIKeyYMJCBKCFMQUAIU-UHFFFAOYSA-N
XLogP4.31
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzyl-3-tert-butylpyrazole-5-carbonyl)amino]-3-(2,6-dimethylphenyl)urea?
The IUPAC name of 1-[(1-benzyl-3-tert-butylpyrazole-5-carbonyl)amino]-3-(2,6-dimethylphenyl)urea (CID 2744567) is 1-[(1-benzyl-3-tert-butylpyrazole-5-carbonyl)amino]-3-(2,6-dimethylphenyl)urea.
What is the SMILES notation for 1-[(1-benzyl-3-tert-butylpyrazole-5-carbonyl)amino]-3-(2,6-dimethylphenyl)urea?
The canonical SMILES for 1-[(1-benzyl-3-tert-butylpyrazole-5-carbonyl)amino]-3-(2,6-dimethylphenyl)urea is Cc1cccc(C)c1NC(=O)NNC(=O)c1cc(C(C)(C)C)nn1Cc1ccccc1.
What is the InChIKey of 1-[(1-benzyl-3-tert-butylpyrazole-5-carbonyl)amino]-3-(2,6-dimethylphenyl)urea?
The InChIKey is YMJCBKCFMQUAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-16-10-9-11-17(2)21(16)25-23(31)27-26-22(30)19-14-20(24(3,4)5)28-29(19)15-18-12-7-6-8-13-18/h6-14H,15H2,1-5H3,(H,26,30)(H2,25,27,31).
What are the key properties of 1-[(1-benzyl-3-tert-butylpyrazole-5-carbonyl)amino]-3-(2,6-dimethylphenyl)urea?
1-[(1-benzyl-3-tert-butylpyrazole-5-carbonyl)amino]-3-(2,6-dimethylphenyl)urea has a molecular weight of 419.53 g/mol, XLogP of 4.31, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzyl-3-tert-butylpyrazole-5-carbonyl)amino]-3-(2,6-dimethylphenyl)urea is sourced from PubChem (CID 2744567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).